Zobrazeno 1 - 10
of 529
pro vyhledávání: '"Schenter, Gregory"'
Autor:
Felsted, Robert G., Chun, Jaehun, Schenter, Gregory K., Bard, Alexander B., Xia, Xiaojing, Pauzauskie, Peter J.
Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic understanding of self-assembly under non-equilibrium driven by an exter
Externí odkaz:
http://arxiv.org/abs/2310.06774
Autor:
Dinpajooh, Mohammadhasan, Biasin, Elisa, Mundy, Christopher J., Schenter, Gregory K., Nienhuis, Emily T., Mergelsberg, Sebastian T., Benmore, Chris J., Fulton, John L., Kathmann, Shawn M.
Ion-ion correlations, screening, and equilibrium bulk structure in various concentrated electrolytes are investigated using synchrotron small angle X-ray scattering (SAXS), theory, and molecular simulation. Utilizing SAXS measurements we provide esti
Externí odkaz:
http://arxiv.org/abs/2307.15265
Autor:
Li, Xiangyu, Yin, Xiaolong, Wiebe, Nathan, Chun, Jaehun, Schenter, Gregory K., Cheung, Margaret S., Mülmenstädt, Johannes
Numerical simulation of turbulent fluid dynamics needs to either parameterize turbulence-which introduces large uncertainties-or explicitly resolve the smallest scales-which is prohibitively expensive. Here we provide evidence through analytic bounds
Externí odkaz:
http://arxiv.org/abs/2303.16550
Autor:
Dinpajooh, Mohammadhasan, Biasin, Elisa, Nienhuis, Emily T., Mergelsberg, Sebastian T., Benmore, Chris J., Schenter, Gregory K., Fulton, John L., Kathmann, Shawn M., Mundy, Christopher J.
Publikováno v:
Journal of Chemical Physics; 10/21/2024, Vol. 161 Issue 15, p1-7, 7p
Autor:
Leitold, Christian, Mundy, Christopher J., Baer, Marcel D., Schenter, Gregory K., Peters, Baron
Publikováno v:
J. Chem. Phys. 153, 024103 (2020)
We study the prototypical SN2 reaction Cl$^-$ + CH$_3$Cl $\to$ CH$_3$Cl + Cl$^-$ in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition path sampling and inertial likelihood maximization. We have identifie
Externí odkaz:
http://arxiv.org/abs/2007.04126
Autor:
Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borstnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matt, VandeVondele, Joost, Krack, Matthias, Hutter, Jürg
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic
Externí odkaz:
http://arxiv.org/abs/2003.03868
Autor:
Martinez-Baez, Ernesto, Feng, Rulin, Pearce, Carolyn I., Schenter, Gregory K., Clark, Aurora E.
Publikováno v:
J. Chem. Phys. 152, 134303 (2020)
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte of interest and the reference. Often the intrinsic error in computed s
Externí odkaz:
http://arxiv.org/abs/2001.00107
Autor:
Lee, Jaewon, Nakouzi, Elias, Heo, Jaeyoung, Legg, Benjamin A., Schenter, Gregory K., Li, Dongsheng, Park, Chanwoo, Ma, Hongbin, Chun, Jaehun
Publikováno v:
In Journal of Colloid And Interface Science 15 December 2023 652 Part B:1974-1983
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Akademický článek
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